methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate

C15H20ClF3N2O3 — CID 168639762

IUPACmethyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(C(F)(F)F)cc1NCC(O)CCl
InChIInChI=1S/C15H20ClF3N2O3/c1-24-14(23)3-2-6-20-12-5-4-10(15(17,18)19)7-13(12)21-9-11(22)8-16/h4-5,7,11,20-22H,2-3,6,8-9H2,1H3
InChIKeyQZKYWIRQWCWJMV-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.08
Rot. Bonds9

About methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate

methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate (PubChem CID 168639762) has the molecular formula C15H20ClF3N2O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
PubChem CID168639762
Molecular FormulaC15H20ClF3N2O3
Molecular Weight368.78 g/mol
Exact Mass368.11
IUPAC Namemethyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(C(F)(F)F)cc1NCC(O)CCl
InChIInChI=1S/C15H20ClF3N2O3/c1-24-14(23)3-2-6-20-12-5-4-10(15(17,18)19)7-13(12)21-9-11(22)8-16/h4-5,7,11,20-22H,2-3,6,8-9H2,1H3
InChIKeyQZKYWIRQWCWJMV-UHFFFAOYSA-N
XLogP3.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
CID 168652302
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
1-chloro-3-[2-(diethylamino)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638288
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638004
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate (CID 168639762) is methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate is COC(=O)CCCNc1ccc(C(F)(F)F)cc1NCC(O)CCl.
What is the InChIKey of methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate?
The InChIKey is QZKYWIRQWCWJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O3/c1-24-14(23)3-2-6-20-12-5-4-10(15(17,18)19)7-13(12)21-9-11(22)8-16/h4-5,7,11,20-22H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate?
methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate has a molecular weight of 368.78 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 168639762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).